sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride

C45H45N6NaO6S2 — CID 157230403

IUPACsodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride
SMILESCCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.[H-].[Na+]
InChIInChI=1S/C23H23N3O3S.C22H21N3O3S.Na.H/c1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-4-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24-29(26,27)5-2;;/h7-8,10-13,15H,5-6H2,1-4H3;6-7,9-12,14,24H,4-5H2,1-3H3;;/q;;+1;-1
InChIKeyDOCDUQGHQHYXET-UHFFFAOYSA-N
MW853.01 g/mol
LogP4.55
Rot. Bonds10

About sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride

sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride (PubChem CID 157230403) has the molecular formula C45H45N6NaO6S2 and a molecular weight of 853.01 g/mol. Its IUPAC name is sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride.

Molecular Properties

Compound Namesodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride
PubChem CID157230403
Molecular FormulaC45H45N6NaO6S2
Molecular Weight853.01 g/mol
Exact Mass852.27
IUPAC Namesodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride
SMILESCCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.[H-].[Na+]
InChIInChI=1S/C23H23N3O3S.C22H21N3O3S.Na.H/c1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-4-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24-29(26,27)5-2;;/h7-8,10-13,15H,5-6H2,1-4H3;6-7,9-12,14,24H,4-5H2,1-3H3;;/q;;+1;-1
InChIKeyDOCDUQGHQHYXET-UHFFFAOYSA-N
XLogP4.55
TPSA159.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500853.01
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride with MolForge

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Related Compounds

1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
CID 143184280
N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide
CID 58693969
N-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]-N-methylethanesulfonamide
CID 58694320
2-[2-(4-tert-butylphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methylphenyl)ethynyl]indole-3-carbonitrile
CID 162018111
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide
CID 59425065
1-ethyl-6-methoxy-2-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]indole-3-carbonitrile
CID 59426440
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494
6-bromo-1-(4-methoxyphenyl)-2-methylindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]methanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]propane-2-sulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]methanesulfonamide
CID 158116634
acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane
CID 162080073
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-thiomorpholin-4-ylethanesulfonamide
CID 58693906
1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea
CID 58694440
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]ethanesulfonamide
CID 25051496

Frequently Asked Questions

What is the IUPAC name of sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride?
The IUPAC name of sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride (CID 157230403) is sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride.
What is the SMILES notation for sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride?
The canonical SMILES for sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride is CCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.[H-].[Na+].
What is the InChIKey of sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride?
The InChIKey is DOCDUQGHQHYXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S.C22H21N3O3S.Na.H/c1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-4-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24-29(26,27)5-2;;/h7-8,10-13,15H,5-6H2,1-4H3;6-7,9-12,14,24H,4-5H2,1-3H3;;/q;;+1;-1.
What are the key properties of sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride?
sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride has a molecular weight of 853.01 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride is sourced from PubChem (CID 157230403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).